6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide

C20H26N6O4S — CID 139391548

IUPAC6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
SMILESCCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(C)cc1)c(=O)n2C(=O)N(C)CC
InChIInChI=1S/C20H26N6O4S/c1-5-11-31(29,30)18-22-16(21)15-17(23-18)25(12-14-9-7-13(3)8-10-14)20(28)26(15)19(27)24(4)6-2/h7-10H,5-6,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyHWRZKWLNDASZEH-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.64
Rot. Bonds6

About 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide

6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide (PubChem CID 139391548) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide.

Molecular Properties

Compound Name6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
PubChem CID139391548
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
SMILESCCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(C)cc1)c(=O)n2C(=O)N(C)CC
InChIInChI=1S/C20H26N6O4S/c1-5-11-31(29,30)18-22-16(21)15-17(23-18)25(12-14-9-7-13(3)8-10-14)20(28)26(15)19(27)24(4)6-2/h7-10H,5-6,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyHWRZKWLNDASZEH-UHFFFAOYSA-N
XLogP1.64
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139399674
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide
CID 158159256
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
6-amino-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-N-propylpurine-7-carboxamide
CID 134360615
ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
CID 134323781
ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
CID 134326525
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
CID 142296734
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
CID 134326963
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
N-ethyl-N-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835908
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The IUPAC name of 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide (CID 139391548) is 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide.
What is the SMILES notation for 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The canonical SMILES for 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide is CCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(C)cc1)c(=O)n2C(=O)N(C)CC.
What is the InChIKey of 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The InChIKey is HWRZKWLNDASZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-5-11-31(29,30)18-22-16(21)15-17(23-18)25(12-14-9-7-13(3)8-10-14)20(28)26(15)19(27)24(4)6-2/h7-10H,5-6,11-12H2,1-4H3,(H2,21,22,23).
What are the key properties of 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide?
6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide is sourced from PubChem (CID 139391548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).